sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide

C108H148Br2ClF15NaO8P2PdZn- — CID 158432094

IUPACsodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide
SMILESBr.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.COc1ccc(CBr)cc1.COc1ccc(COCc2ccc(C)c(C(F)(F)F)c2)cc1.COc1ccc(COCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1.Cc1ccc(CO)cc1C(F)(F)F.O=Cc1ccc(Cl)c(C(F)(F)F)c1.OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[CH-]1CCCCC1.[H-].[Na+].[Pd].[Zn]
InChIInChI=1S/C22H25F3O2.C17H17F3O2.C14H17F3O.2C12H27P.C9H9F3O.C8H9BrO.C8H4ClF3O.C6H11.BrH.Na.Pd.Zn.H/c1-26-19-10-7-16(8-11-19)14-27-15-17-9-12-20(18-5-3-2-4-6-18)21(13-17)22(23,24)25;1-12-3-4-14(9-16(12)17(18,19)20)11-22-10-13-5-7-15(21-2)8-6-13;15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-2-3-7(5-13)4-8(6)9(10,11)12;1-10-8-4-2-7(6-9)3-5-8;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-2-4-6-5-3-1;;;;;/h7-13,18H,2-6,14-15H2,1H3;3-9H,10-11H2,1-2H3;6-8,11,18H,1-5,9H2;2*1-9H3;2-4,13H,5H2,1H3;2-5H,6H2,1H3;1-4H;1H,2-6H2;1H;;;;/q;;;;;;;;-1;;+1;;;-1
InChIKeyPMNSRMVRPKBCGD-UHFFFAOYSA-N
MW2311.34 g/mol
LogP33.30
Rot. Bonds17

About sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide

sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide (PubChem CID 158432094) has the molecular formula C108H148Br2ClF15NaO8P2PdZn- and a molecular weight of 2311.34 g/mol. Its IUPAC name is sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide.

Molecular Properties

Compound Namesodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide
PubChem CID158432094
Molecular FormulaC108H148Br2ClF15NaO8P2PdZn-
Molecular Weight2311.34 g/mol
Exact Mass2305.67
IUPAC Namesodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide
SMILESBr.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.COc1ccc(CBr)cc1.COc1ccc(COCc2ccc(C)c(C(F)(F)F)c2)cc1.COc1ccc(COCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1.Cc1ccc(CO)cc1C(F)(F)F.O=Cc1ccc(Cl)c(C(F)(F)F)c1.OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[CH-]1CCCCC1.[H-].[Na+].[Pd].[Zn]
InChIInChI=1S/C22H25F3O2.C17H17F3O2.C14H17F3O.2C12H27P.C9H9F3O.C8H9BrO.C8H4ClF3O.C6H11.BrH.Na.Pd.Zn.H/c1-26-19-10-7-16(8-11-19)14-27-15-17-9-12-20(18-5-3-2-4-6-18)21(13-17)22(23,24)25;1-12-3-4-14(9-16(12)17(18,19)20)11-22-10-13-5-7-15(21-2)8-6-13;15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-2-3-7(5-13)4-8(6)9(10,11)12;1-10-8-4-2-7(6-9)3-5-8;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-2-4-6-5-3-1;;;;;/h7-13,18H,2-6,14-15H2,1H3;3-9H,10-11H2,1-2H3;6-8,11,18H,1-5,9H2;2*1-9H3;2-4,13H,5H2,1H3;2-5H,6H2,1H3;1-4H;1H,2-6H2;1H;;;;/q;;;;;;;;-1;;+1;;;-1
InChIKeyPMNSRMVRPKBCGD-UHFFFAOYSA-N
XLogP33.30
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002311.34
LogP ≤ 533.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide?
The IUPAC name of sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide (CID 158432094) is sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide.
What is the SMILES notation for sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide?
The canonical SMILES for sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide is Br.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.COc1ccc(CBr)cc1.COc1ccc(COCc2ccc(C)c(C(F)(F)F)c2)cc1.COc1ccc(COCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1.Cc1ccc(CO)cc1C(F)(F)F.O=Cc1ccc(Cl)c(C(F)(F)F)c1.OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[CH-]1CCCCC1.[H-].[Na+].[Pd].[Zn].
What is the InChIKey of sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide?
The InChIKey is PMNSRMVRPKBCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2.C17H17F3O2.C14H17F3O.2C12H27P.C9H9F3O.C8H9BrO.C8H4ClF3O.C6H11.BrH.Na.Pd.Zn.H/c1-26-19-10-7-16(8-11-19)14-27-15-17-9-12-20(18-5-3-2-4-6-18)21(13-17)22(23,24)25;1-12-3-4-14(9-16(12)17(18,19)20)11-22-10-13-5-7-15(21-2)8-6-13;15-14(16,17)13-8-10(9-18)6-7-12(13)11-4-2-1-3-5-11;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-2-3-7(5-13)4-8(6)9(10,11)12;1-10-8-4-2-7(6-9)3-5-8;9-7-2-1-5(4-13)3-6(7)8(10,11)12;1-2-4-6-5-3-1;;;;;/h7-13,18H,2-6,14-15H2,1H3;3-9H,10-11H2,1-2H3;6-8,11,18H,1-5,9H2;2*1-9H3;2-4,13H,5H2,1H3;2-5H,6H2,1H3;1-4H;1H,2-6H2;1H;;;;/q;;;;;;;;-1;;+1;;;-1.
What are the key properties of sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide?
sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide has a molecular weight of 2311.34 g/mol, XLogP of 33.30, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(bromomethyl)-4-methoxybenzene;4-chloro-3-(trifluoromethyl)benzaldehyde;cyclohexane;1-cyclohexyl-4-[(4-methoxyphenyl)methoxymethyl]-2-(trifluoromethyl)benzene;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;hydride;4-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2-(trifluoromethyl)benzene;[4-methyl-3-(trifluoromethyl)phenyl]methanol;palladium;bis(tritert-butylphosphane);zinc;hydrobromide is sourced from PubChem (CID 158432094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).